GENERAL INFO
| Title: | coumoxystrobin_CONF13_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423219 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H28O6 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.359735 |
| O1 | C13 | 1.345936 |
| O2 | C18 | 1.341147 |
| O2 | C21 | 1.416781 |
| O3 | C14 | 1.202480 |
| O4 | C29 | 1.335898 |
| O4 | C31 | 1.418775 |
| O5 | C30 | 1.321396 |
| O5 | C32 | 1.420436 |
| O6 | C29 | 1.205812 |
| C7 | H34 | 1.089423 |
| C7 | C8 | 1.505020 |
| C7 | C9 | 1.534264 |
| C7 | H33 | 1.092417 |
| C8 | C10 | 1.357758 |
| C8 | C14 | 1.461484 |
| C9 | H36 | 1.093891 |
| C9 | H35 | 1.094708 |
| C9 | C12 | 1.525853 |
| C10 | C11 | 1.445679 |
| C10 | C15 | 1.497267 |
| C11 | C13 | 1.390138 |
| C11 | C16 | 1.402505 |
| C12 | H38 | 1.093277 |
| C12 | C20 | 1.522651 |
| C12 | H37 | 1.093542 |
| C13 | C17 | 1.386975 |
| C15 | H40 | 1.085179 |
| C15 | H39 | 1.091344 |
| C15 | H41 | 1.091605 |
| C16 | C19 | 1.373300 |
| C16 | H42 | 1.081459 |
| C17 | H43 | 1.079007 |
| C17 | C18 | 1.385448 |
| C18 | C19 | 1.402341 |
| C19 | H44 | 1.081479 |
| C20 | H46 | 1.090216 |
| C20 | H45 | 1.091870 |
| C20 | H47 | 1.088752 |
| C21 | H48 | 1.094466 |
| C21 | H49 | 1.090768 |
| C21 | C22 | 1.508195 |
| C22 | C24 | 1.391225 |
| C22 | C23 | 1.397739 |
| C23 | C26 | 1.482298 |
| C23 | C25 | 1.393273 |
| C24 | H50 | 1.082662 |
| C24 | C27 | 1.383903 |
| C25 | H51 | 1.082230 |
| C25 | C28 | 1.383383 |
| C26 | C30 | 1.345515 |
| C26 | C29 | 1.472386 |
| C27 | H52 | 1.082049 |
| C27 | C28 | 1.386292 |
| C28 | H53 | 1.081961 |
| C30 | H54 | 1.088728 |
| C31 | H56 | 1.090850 |
| C31 | H55 | 1.090279 |
| C31 | H57 | 1.086803 |
| C32 | H59 | 1.092355 |
| C32 | H58 | 1.090698 |
| C32 | H60 | 1.085097 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10922545 | Eh |
| Nuclear Repulsion | 3271.58224279 | Eh |
| Electronic Energy | -4730.69146824 | Eh |
| One Electron Energy | -8493.54577069 | Eh |
| Two Electron Energy | 3762.85430245 | Eh |
| Potential Energy | -2912.00859233 | Eh |
| Kinetic Energy | 1452.89936688 | Eh |
| Virial Ratio | 2.00427411 | |
| Dispersion correction | -0.033346884 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.12134 | -27.88055 | 0.24079 |
| y | -1.99153 | 3.27165 | 1.28012 |
| z | -8.12942 | 8.04537 | -0.08405 |
| μ [Debye] | 3.31776 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10922545 | Eh |
| Final Single Point Energy | -1459.14257234 | |
| Nuclear Repulsion | 3271.58224279 | Eh |
| Dispersion correction | -0.033346884 | Eh |
Report data
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